6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-propylpyridine-3-carboxamide

• ChemBase编号: 841916
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)NCCC)cnc(c2cc(cc(c2)CCC2NCCCC2)O)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)c1cc(O)cc(c1)CCC1CCCCN1
• InChI: InChI=1S/C22H29N3O2/c1-2-10-24-22(27)17-7-9-21(25-15-17)18-12-16(13-20(26)14-18)6-8-19-5-3-4-11-23-19/h7,9,12-15,19,23,26H,2-6,8,10-11H2,1H3,(H,24,27)
• InChIKey: CHLZYFUOAJKJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-propylpyridine-3-carboxamide
• IUPAC传统名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-propylpyridine-3-carboxamide
• 别名: 6-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 9.580306
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4130537
• LogD (pH = 7.4): 0.9906433
• Log P: 2.80241
• 摩尔折射率: 108.3101 cm^3
• 极化性: 42.974937 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.14
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7